IX1
  Mrv0541 02241213472D          

 31 33  0  0  0  0            999 V2000
    2.5183   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -3.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -4.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -4.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0540    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    2.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    4.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    4.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    4.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    1.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -3.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -3.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 29  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08001

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(O)C=CC=C1OC\C=C\C1=CC(=CC=C1)C1=C(CO)C(=NO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+

> <INCHI_KEY>
DQSRCEFDWMQCCV-GQCTYLIASA-N

> <FORMULA>
C22H19NO8

> <MOLECULAR_WEIGHT>
425.3882

> <EXACT_MASS>
425.111066589

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0009259600852622

> <JCHEM_AVERAGE_POLARIZABILITY>
42.566306427987726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.707730335

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.781717148273179

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.860289821323718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1213079339978878

> <JCHEM_POLAR_SURFACE_AREA>
139.32000000000002

> <JCHEM_REFRACTIVITY>
111.61439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID

$$$$